Ammonia–Borane Dehydrogenation by Means of an Unexpected Pentacoordinate Boron Species: Insights from Density Functional and Molecular Dynamics Studies | Zendy

Bhunya Sourav | Zendy; Banerjee Ambar | Zendy; Tripathi Ravi | Zendy; Nair Nisanth N. | Zendy; Paul Ankan | Zendy

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Ammonia–Borane Dehydrogenation by Means of an Unexpected Pentacoordinate Boron Species: Insights from Density Functional and Molecular Dynamics Studies

Author(s) -

Bhunya Sourav,

Banerjee Ambar,

Tripathi Ravi,

Nair Nisanth N.,

Paul Ankan

Publication year - 2013

Publication title -

chemistry – a european journal

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.687

H-Index - 242

eISSN - 1521-3765

pISSN - 0947-6539

DOI - 10.1002/chem.201303263

Subject(s) - ammonia borane , dehydrogenation , boron , density functional theory , borane , ammonia , molecular dynamics , chemistry , dynamics (music) , computational chemistry , organic chemistry , catalysis , physics , acoustics

Liberating H 2 : Static and dynamic density‐functional studies reveal that a metal‐free Brønsted acid triggered dehydrocoupling of ammonia–borane initiates through the protonation of a BH bond. This protonation leads to the formation of an intermediate containing a pentacoordinate boron centre and results in the loss of H 2 from the hypervalent boron centre (see figure).

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